NaMg3
传统材料 TRAMP-ID: mp-1016219 · Space group: Pmm2 (#25)
Basic Information
Formula
NaMg3
MP-ID
mp-1016219
Elements
2
Sites
4
Density
1.5678
g/cm³
Volume
101.58
ų
Cell a
3.1633
Å
Cell b
5.4344
Å
Cell c
5.9091
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.25 | 2.9546 | 10.8 | (0,0,2) |
| 32.10 | 2.7888 | 27.5 | (1,0,1) |
| 32.96 | 2.7172 | 45.4 | (0,2,0) |
| 34.55 | 2.5957 | 64.0 | (0,1,2) |
| 36.20 | 2.4812 | 100.0 | (1,1,1) |
| 45.34 | 2.0000 | 6.8 | (0,2,2) |
| 46.67 | 1.9462 | 18.5 | (1,2,1) |
| 54.91 | 1.6720 | 19.1 | (1,0,3) |
| 58.34 | 1.5816 | 8.1 | (2,0,0) |
| 59.89 | 1.5443 | 12.0 | (0,3,2) |
| 60.99 | 1.5191 | 20.1 | (1,3,1) |
| 62.91 | 1.4773 | 2.4 | (0,0,4) |
| 65.47 | 1.4255 | 6.6 | (0,1,4) |
| 65.55 | 1.4240 | 21.4 | (1,2,3) |
| 67.13 | 1.3944 | 1.9 | (2,0,2) |
| 68.66 | 1.3669 | 9.5 | (2,2,0) |
| 69.14 | 1.3586 | 4.6 | (0,4,0) |
| 69.61 | 1.3507 | 14.6 | (2,1,2) |
| 72.88 | 1.2979 | 2.9 | (0,2,4) |
| 76.84 | 1.2406 | 2.5 | (2,2,2) |
| 77.30 | 1.2344 | 1.2 | (0,4,2) |
| 78.28 | 1.2214 | 3.5 | (1,4,1) |
| 84.66 | 1.1449 | 2.9 | (0,3,4) |
| 88.48 | 1.1050 | 7.0 | (2,3,2) |
Energy Properties
Formation Energy/atom
0.10741
eV/atom
Energy/atom
-3.91061
eV/atom
Energy above Hull
0.1074
eV/atom
Uncorrected Energy
-1.4414
eV/atom
Volume/atom
25.40
ų
c/a Ratio
1.8681
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mg · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.735
Family
Mg-based Alloy
Matrix Element
Mg · 0.750
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1016219
Reference Citation
The crystal structure and related material properties of NaMg3 were obtained from the Materials Project database (MP-ID: mp-1016219, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_NaMg3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16325000
_cell_length_b 5.43442500
_cell_length_c 5.90910000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural NaMg3
_chemical_formula_sum 'Na1 Mg3'
_cell_volume 101.58005785
_cell_formula_units_Z 1
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Na Na0 1 0.50000000 0.00000000 0.16026200 1.0
Mg Mg1 1 0.00000000 0.00000000 0.66141100 1.0
Mg Mg2 1 0.00000000 0.50000000 0.34992100 1.0
Mg Mg3 1 0.50000000 0.50000000 0.82840700 1.0
